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| CAS No.: | 2432-91-9 |
|---|---|
| Name: | SEC-BUTYL THIOISOVALERATE |
| Molecular Structure: | |
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| Formula: | C9H18OS |
| Molecular Weight: | 174.307 |
| Synonyms: | Butyricacid, 3-methylthio-, S-sec-butyl ester (7CI,8CI);S-sec-Butyl3-methylbutanethioate;S-sec-Butyl 3-methylthiobutyrate;butanethioic acid, 3-methyl-, S-(1-methylpropyl) ester;sec-Butyl thioisovalerate;S-sec-Butyl thioisovalerate;Butyric acid, 3-methy,lthio-, S-sec-butyl ester; |
| EINECS: | 219-416-0 |
| Density: | 0.922 g/cm3 |
| Boiling Point: | 217.4 °C at 760 mmHg |
| Flash Point: | 73.9 °C |
| PSA: | 42.37000 |
| LogP: | 3.09080 |
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Specification
The sec-Butyl thioisovalerate, with the CAS registry number 2432-91-9 and EINECS registry number 219-416-0, has the systematic name and IUPAC name of S-butan-2-yl 3-methylbutanethioate. It belongs to the product category of thioester Flavor. And the molecular formula of the chemical is C9H18OS.
The characteristics of this chemical are as followings: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.55; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 291.47; (6)ACD/BCF (pH 7.4): 291.47; (7)ACD/KOC (pH 5.5): 2021.92; (8)ACD/KOC (pH 7.4): 2021.92; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 51.68 cm3; (15)Molar Volume: 188.9 cm3; (16)Polarizability: 20.49×10-24cm3; (17)Surface Tension: 29.6 dyne/cm; (18)Density: 0.922 g/cm3; (19)Flash Point: 73.9 °C; (20)Enthalpy of Vaporization: 45.37 kJ/mol; (21)Boiling Point: 217.4 °C at 760 mmHg; (22)Vapour Pressure: 0.133 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(SC(C)CC)CC(C)C
(2)InChI: InChI=1/C9H18OS/c1-5-8(4)11-9(10)6-7(2)3/h7-8H,5-6H2,1-4H3
(3)InChIKey: MQAVHZCNCJTJJP-UHFFFAOYAM